cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H30N4O5S — CID 118080527

IUPACcyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCS(=O)(=O)CC4)c3)cc2N(C(=O)OC2CCC2)C[C@@H]1C
InChIInChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3/t16-/m0/s1
InChIKeyOCRGMHCAJOHZLW-INIZCTEOSA-N
MW486.59 g/mol
LogP3.55
Rot. Bonds3

About cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080527) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080527
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Namecyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CCS(=O)(=O)CC4)c3)cc2N(C(=O)OC2CCC2)C[C@@H]1C
InChIInChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3/t16-/m0/s1
InChIKeyOCRGMHCAJOHZLW-INIZCTEOSA-N
XLogP3.55
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
Cyclobutyl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123879162
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 91758775
(3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078859
Propan-2-yl 4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078863
propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078865
Propan-2-yl 4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079023
propan-2-yl (3S)-4-acetyl-7-[1-[(3-fluorooxetan-3-yl)methyl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079024
(3,3-Difluorocyclobutyl) 4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079218

Frequently Asked Questions

What is the IUPAC name of cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080527) is cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CCS(=O)(=O)CC4)c3)cc2N(C(=O)OC2CCC2)C[C@@H]1C.
What is the InChIKey of cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is OCRGMHCAJOHZLW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-16-14-26(24(30)33-21-4-3-5-21)23-12-18(6-7-22(23)28(16)17(2)29)19-13-25-27(15-19)20-8-10-34(31,32)11-9-20/h6-7,12-13,15-16,20-21H,3-5,8-11,14H2,1-2H3/t16-/m0/s1.
What are the key properties of cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (3S)-4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).